A validation of the p-SLLOD equations of motion for homogeneous steady-state flows
BJ Edwards, C Baig, DJ Keffer - The Journal of chemical physics, 2006 - pubs.aip.org
A validation of the p-SLLOD equations of motion for nonequilibrium molecular dynamics
simulation under homogeneous steady-state flow is presented. We demonstrate that these
equations generate the correct center-of-mass trajectory of the system, are completely
compatible with and derivable from Hamiltonian dynamics, satisfy an appropriate energy
balance, and require no fictitious external force to generate the required homogeneous flow.
It is also shown that no rigorous derivation of the SLLOD equations exists to date.© 2006 …
simulation under homogeneous steady-state flow is presented. We demonstrate that these
equations generate the correct center-of-mass trajectory of the system, are completely
compatible with and derivable from Hamiltonian dynamics, satisfy an appropriate energy
balance, and require no fictitious external force to generate the required homogeneous flow.
It is also shown that no rigorous derivation of the SLLOD equations exists to date.© 2006 …
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